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CHEMBRIDGE-ZINC04724998

 MMsINC code: MMs00780305
Type: Neutral
Formula: C21H19ClN2O5
SMILES:   Clc1cc(cc(OCC)c1O)\C=C/1\C(=O)N(c2ccccc2CC)C(=O)NC\1=O
InChI:   InChI=1/C21H19ClN2O5/c1-3-13-7-5-6-8-16(13)24-20(27)14(19(26)23-21(24)28)9-12-10-15(22)18(25)17(11-12)29-4-2/h5-11,25H,3-4H2,1-2H3,(H,23,26,28)/b14-9-

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Potential Energy
Epot(MMFF94)=103.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.845 g/mol  logS: -5.95459  SlogP: 3.67307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208546  Sterimol/B1: 2.3494  Sterimol/B2: 4.48761  Sterimol/B3: 6.63193
  Sterimol/B4: 7.9379  Sterimol/L: 15.4612 
 
 Surface and Volume Properties
  Accessible surface: 643.584  Positive charged surface: 366.668  Negative charged surface: 276.917  Volume: 364.125
  Hydrophobic surface: 445.436  Hydrophilic surface: 198.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.